1-O-butyl 2-O-(furan-2-ylmethyl) benzene-1,2-dicarboxylate

C17H18O5 — CID 20836745

IUPAC1-O-butyl 2-O-(furan-2-ylmethyl) benzene-1,2-dicarboxylate
SMILESCCCCOC(=O)c1ccccc1C(=O)OCc1ccco1
InChIInChI=1S/C17H18O5/c1-2-3-10-21-16(18)14-8-4-5-9-15(14)17(19)22-12-13-7-6-11-20-13/h4-9,11H,2-3,10,12H2,1H3
InChIKeyGEAHPLCBUSIAEA-UHFFFAOYSA-N
MW302.33 g/mol
LogP3.59
Rot. Bonds7

About 1-O-butyl 2-O-(furan-2-ylmethyl) benzene-1,2-dicarboxylate

1-O-butyl 2-O-(furan-2-ylmethyl) benzene-1,2-dicarboxylate (PubChem CID 20836745) has the molecular formula C17H18O5 and a molecular weight of 302.33 g/mol. Its IUPAC name is 1-O-butyl 2-O-(furan-2-ylmethyl) benzene-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-butyl 2-O-(furan-2-ylmethyl) benzene-1,2-dicarboxylate
PubChem CID20836745
Molecular FormulaC17H18O5
Molecular Weight302.33 g/mol
Exact Mass302.12
IUPAC Name1-O-butyl 2-O-(furan-2-ylmethyl) benzene-1,2-dicarboxylate
SMILESCCCCOC(=O)c1ccccc1C(=O)OCc1ccco1
InChIInChI=1S/C17H18O5/c1-2-3-10-21-16(18)14-8-4-5-9-15(14)17(19)22-12-13-7-6-11-20-13/h4-9,11H,2-3,10,12H2,1H3
InChIKeyGEAHPLCBUSIAEA-UHFFFAOYSA-N
XLogP3.59
TPSA65.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.33
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

dibutyl benzene-1,2-dicarboxylate
CID 69108201
benzene;dibutyl benzene-1,2-dicarboxylate
CID 19818080
2-octoxycarbonylbenzoic acid;2-octylfuran
CID 174741403
sodium;dibutyl benzene-1,2-dicarboxylate;hydride
CID 174330340
2-O-benzyl 1-O-butyl benzene-1,2-dicarboxylate;dipropyl benzene-1,2-dicarboxylate
CID 158248941
diicosyl benzene-1,2-dicarboxylate
CID 22491819
ditridecyl benzene-1,2-dicarboxylate
CID 8379
dinonyl benzene-1,2-dicarboxylate;dioctyl benzene-1,2-dicarboxylate
CID 159101599
1-O-hexyl 2-O-tetradecyl benzene-1,2-dicarboxylate
CID 6423379
2-O-nonyl 1-O-pentyl benzene-1,2-dicarboxylate
CID 6423391
didecyl benzene-1,2-dicarboxylate;ditridecyl benzene-1,2-dicarboxylate
CID 88778936
2-O-decyl 1-O-pentyl benzene-1,2-dicarboxylate
CID 6423868

Frequently Asked Questions

What is the IUPAC name of 1-O-butyl 2-O-(furan-2-ylmethyl) benzene-1,2-dicarboxylate?
The IUPAC name of 1-O-butyl 2-O-(furan-2-ylmethyl) benzene-1,2-dicarboxylate (CID 20836745) is 1-O-butyl 2-O-(furan-2-ylmethyl) benzene-1,2-dicarboxylate.
What is the SMILES notation for 1-O-butyl 2-O-(furan-2-ylmethyl) benzene-1,2-dicarboxylate?
The canonical SMILES for 1-O-butyl 2-O-(furan-2-ylmethyl) benzene-1,2-dicarboxylate is CCCCOC(=O)c1ccccc1C(=O)OCc1ccco1.
What is the InChIKey of 1-O-butyl 2-O-(furan-2-ylmethyl) benzene-1,2-dicarboxylate?
The InChIKey is GEAHPLCBUSIAEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18O5/c1-2-3-10-21-16(18)14-8-4-5-9-15(14)17(19)22-12-13-7-6-11-20-13/h4-9,11H,2-3,10,12H2,1H3.
What are the key properties of 1-O-butyl 2-O-(furan-2-ylmethyl) benzene-1,2-dicarboxylate?
1-O-butyl 2-O-(furan-2-ylmethyl) benzene-1,2-dicarboxylate has a molecular weight of 302.33 g/mol, XLogP of 3.59, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-butyl 2-O-(furan-2-ylmethyl) benzene-1,2-dicarboxylate is sourced from PubChem (CID 20836745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).